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Journal of Molecular Modeling|October 7, 2018
Sensor applications of polypyrrole for oxynitrogen analytes: a DFT studyFatima Wasim, Naveen Kosar, Tariq Mahmood, et al.Journal of Molecular Modeling|October 4, 2018
Theoretical design of novel energetic salts derived from bicyclo-HMXCong Zhang, Feng-Qi Zhao, Si-Yu Xu, et al.Journal of Molecular Modeling|October 1, 2018
Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspectiveJorge A Amador-Balderas, Ramsés E Ramírez, Francisco Méndez, et al.Journal of Molecular Modeling|September 15, 2018
Bacterial flagellar switching: a molecular mechanism directed by the logic of an electric motorShyantani Maiti, Pralay MitraJournal of Molecular Modeling|August 31, 2018
Virtual screening to identify Leishmania braziliensis N-myristoyltransferase inhibitors: pharmacophore models, docking, and molecular dynamicsJuliana Cecília de Carvalho Gallo, Larissa de Mattos Oliveira, Janay Stefany Carneiro Araújo, et al.Journal of Molecular Modeling|June 25, 2018
Conjugation in multi-tetrazole derivatives: a new design direction for energetic materialsShuyang Sun, Ming LuJournal of Molecular Modeling|May 9, 2018
Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressureShakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C Gupta, et al.Journal of Molecular Modeling|May 9, 2018
Resonance bonding in XNgY (X = F, Cl, Br, I; Ng = Kr or Xe; Y = CN or NC) molecules: an NBO/NRT investigationJunjie Song, Yue Su, Yanping Jia, et al.Journal of Molecular Modeling|April 28, 2018
Carbon dioxide capture using covalent organic frameworks (COFs) type material-a theoretical investigationBibek DashJournal of Molecular Modeling|April 28, 2018
Extension of coarse-grained UNRES force field to treat carbon nanotubesAdam K Sieradzan, Magdalena A MozolewskaPageof 696